Compound ID	CDAMM00415
Common name	Buxifoliadine-D
IUPAC name	5-hydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-11H-pyrano[3,2-b]acridin-6-one
Molecular formula	C₂₃H₂₃NO₃

Experimental data

Retention time	42.618
Adduct	[M+H]+
Actual mz	362.174
Theoretical mz	362.175
Error	3.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.14

Identifiers and class information

Inchi key	ZFPOMIPUJBBEKD-UHFFFAOYSA-N
Smiles	CC(=CCC1=C2C(=C(C3=C1NC4=CC=CC=C4C3=O)O)C=CC(O2)(C)C)C
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives

Plant source

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID
KNApSAcK ID	C00024241
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	10428666
PlantCyc ID
UNPD ID	UNPD183343
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	361.44
Computed dipole moment(dipole)	5.937
Total solvent accessible surface area (SASA)	634.412
Hydrophobic component of SASA (FOSA)	308.053
Hydrophilic component of SASA (FISA)	80.061
Pie component of the SASA (PISA)	246.298
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1158.76
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0304228
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0047288
Globularity descriptor (glob)	0.840989
Predicted polarizability in cubic angstroms (QPpolrz)	40.646
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.514
Predicted octanol/gas partition coefficient (QPlogPoct)	16.756
Predicted water/gas partition coefficient (QPlogPw)	7.224
Predicted octanol/water partition coefficient (QPlogPo/w)	5.038
Predicted aqueous solubility (QPlogS)	-6.251
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.369
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.28
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1724.59
Predicted brain/blood partition coefficient (QPlogBB)	-0.372
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	891.618
Predicted skin permeability, log Kp (QPlogKp)	-1.839
PM3 calculated ionization potential (IP(ev))	8.162
PM3 calculated electron affinity (EA(eV))	0.529
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	1.072
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	60.417
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P19838	NFKB1	Nuclear factor NF-kappa-B p105 subunit	T83145	SEA
P08151	GLI1	Zinc finger protein GLI1	T40890	SEA
O60911	CTSV	Cathepsin (V and K)	T93653	SEA
P10599	TXN	Thioredoxin	T85616	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T83145	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	P19838	NFKB1
T83145	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P19838	NFKB1
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV
T85616	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P10599	TXN